N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide

C12H17N3O2S — CID 79205826

IUPACN-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC(C)C(N)=NO
InChIInChI=1S/C12H17N3O2S/c1-8(11(13)15-17)7-14-12(16)9-5-3-4-6-10(9)18-2/h3-6,8,17H,7H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyCCSWVFPLYMAVMV-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.52
Rot. Bonds5

About N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide

N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide (PubChem CID 79205826) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide
PubChem CID79205826
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC(C)C(N)=NO
InChIInChI=1S/C12H17N3O2S/c1-8(11(13)15-17)7-14-12(16)9-5-3-4-6-10(9)18-2/h3-6,8,17H,7H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyCCSWVFPLYMAVMV-UHFFFAOYSA-N
XLogP1.52
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide
CID 79215523
N-(2-aminopropyl)-2-methylsulfanylbenzamide
CID 79218118
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide
CID 79206171
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-hydroxy-3-methylbenzamide
CID 76952616
N-[2-(methylamino)propyl]-2-methylsulfanylbenzamide;hydrochloride
CID 120831488
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-fluoro-4-hydroxybenzamide
CID 107677312
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]quinoxaline-5-carboxamide
CID 104615583
N-[(2R)-2-(ethylamino)propyl]-2-methylsulfanylbenzamide
CID 120650563
N-(2-amino-2-phenylethyl)-2-methylsulfanylbenzamide
CID 79217268
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-bromo-6-fluorobenzamide
CID 114560779
N-(3-amino-3-hydroxyimino-2-methylpropyl)furan-2-carboxamide
CID 76952760
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-chloro-2,5-difluorobenzamide
CID 82772683

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide (CID 79205826) is N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCC(C)C(N)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide?
The InChIKey is CCSWVFPLYMAVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(11(13)15-17)7-14-12(16)9-5-3-4-6-10(9)18-2/h3-6,8,17H,7H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide?
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide has a molecular weight of 267.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 79205826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).